2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile

C19H18F2N6O2 — CID 71560281

About 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile

2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile (PubChem CID 71560281) has the molecular formula C19H18F2N6O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
• PubChem CID: 71560281
• Molecular Formula: C19H18F2N6O2
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.15
• IUPAC Name: 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
• SMILES: N#CC=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1
• InChI: InChI=1S/C19H18F2N6O2/c20-16-9-14(1-2-17(16)25-7-4-13(3-6-22)5-8-25)27-11-15(29-19(27)28)10-26-12-18(21)23-24-26/h1-3,9,12,15H,4-5,7-8,10-11H2/t15-/m0/s1
• InChIKey: ZZUYSRWOZKTYHD-HNNXBMFYSA-N
• XLogP: 2.63
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile?

The IUPAC name of 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile (CID 71560281) is 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile.

What is the SMILES notation for 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile?

The canonical SMILES for 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile is N#CC=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1.

What is the InChIKey of 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile?

The InChIKey is ZZUYSRWOZKTYHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18F2N6O2/c20-16-9-14(1-2-17(16)25-7-4-13(3-6-22)5-8-25)27-11-15(29-19(27)28)10-26-12-18(21)23-24-26/h1-3,9,12,15H,4-5,7-8,10-11H2/t15-/m0/s1.

What are the key properties of 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile?

2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile has a molecular weight of 400.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-fluoro-4-[(5R)-5-[(4-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 71560281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).